(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C28H38N4O4S — CID 56835581

About (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 56835581) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 56835581
• Molecular Formula: C28H38N4O4S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.26
• IUPAC Name: (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: COCCNC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@H](CCO)N(S(=O)C(C)(C)C)C2
• InChI: InChI=1S/C28H38N4O4S/c1-28(2,3)37(35)32-19-22-18-23(27(34)29-13-16-36-6)30-26(25(22)24(32)12-15-33)21-11-7-9-20(17-21)10-8-14-31(4)5/h7,9,11,17-18,24,33H,12-16,19H2,1-6H3,(H,29,34)/t24-,37?/m0/s1
• InChIKey: VRAUMVGSWNRTLA-OISKDISKSA-N
• XLogP: 2.74
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The IUPAC name of (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 56835581) is (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

What is the SMILES notation for (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The canonical SMILES for (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is COCCNC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@H](CCO)N(S(=O)C(C)(C)C)C2.

What is the InChIKey of (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is VRAUMVGSWNRTLA-OISKDISKSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-28(2,3)37(35)32-19-22-18-23(27(34)29-13-16-36-6)30-26(25(22)24(32)12-15-33)21-11-7-9-20(17-21)10-8-14-31(4)5/h7,9,11,17-18,24,33H,12-16,19H2,1-6H3,(H,29,34)/t24-,37?/m0/s1.

What are the key properties of (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 56835581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).